# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Howells-C-A-Mishin-Y--Cr-Ni # implementation = 2018--Howells-C-A--Cr-Ni--LAMMPS--ipr1 # composition = CrNi3 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 -1.882480006e+05 nan nan 0.86 -1.037005837e+05 nan nan 0.88 -7.870276571e+04 nan nan 0.90 -5.695925310e+04 -4.142943964e+05 nan 0.92 -4.166716576e+04 nan nan 0.94 -3.027367078e+04 -1.503634291e+05 -1.835390163e+05 0.96 -2.181604711e+04 -9.819570124e+04 -1.071575970e+05 0.98 -1.556290867e+04 -6.424313922e+04 -8.024541145e+04 1.00 -1.097232846e+04 -4.558307979e+04 -6.914229085e+04 1.02 -7.660749275e+03 -3.382256511e+04 -5.219619776e+04 1.04 -5.297949552e+03 -2.494050794e+04 -3.927210188e+04 1.06 -3.622991044e+03 -1.827441543e+04 -2.942678107e+04 1.08 -2.441183591e+03 -1.331092673e+04 -2.192732556e+04 1.10 -1.612931884e+03 -9.617461499e+03 -1.623338685e+04 1.12 -1.035492154e+03 -6.881799388e+03 -1.193296700e+04 1.14 -6.356100752e+02 -4.875274917e+03 -8.693553114e+03 1.16 -3.624561074e+02 -3.413602135e+03 -6.275190818e+03 1.18 -1.769513933e+02 -2.349359278e+03 -4.481909319e+03 1.20 -5.237862403e+01 -1.580085829e+03 -3.154798838e+03 1.22 2.893869414e+01 -1.031748885e+03 -2.181743228e+03 1.24 8.043549013e+01 -6.456150309e+02 -1.475709424e+03 1.26 1.111540767e+02 -3.747068661e+02 -9.657711521e+02 1.28 1.268635651e+02 -1.864523082e+02 -6.010188978e+02 1.30 1.319369648e+02 -5.780508674e+01 -3.444415441e+02 1.32 1.299274423e+02 2.756682494e+01 -1.672885752e+02 1.34 1.234129479e+02 8.164037004e+01 -4.652297491e+01 1.36 1.141769287e+02 1.139059957e+02 3.388406641e+01 1.38 1.035250523e+02 1.311322357e+02 8.512896152e+01 1.40 9.243562676e+01 1.380716610e+02 1.152190033e+02 1.42 8.159667110e+01 1.380879784e+02 1.305852436e+02 1.44 7.144725998e+01 1.334879681e+02 1.363113553e+02 1.46 6.226941402e+01 1.258770952e+02 1.356682506e+02 1.48 5.421557554e+01 1.164943801e+02 1.308967093e+02 1.50 4.719531898e+01 1.062945684e+02 1.235275583e+02 1.52 4.107611457e+01 9.596492812e+01 1.146933544e+02 1.54 3.569997264e+01 8.585925040e+01 1.050639530e+02 1.56 3.096479189e+01 7.627981934e+01 9.521305790e+01 1.58 2.678563360e+01 6.744472145e+01 8.554494126e+01 1.60 2.308997480e+01 5.949579377e+01 7.634237006e+01 1.62 1.981573054e+01 5.245901877e+01 6.780425395e+01 1.64 1.691207212e+01 4.623248674e+01 6.007138566e+01 1.66 1.433800063e+01 4.071215459e+01 5.320368072e+01 1.68 1.205631204e+01 3.581503875e+01 4.711962719e+01 1.70 1.003221604e+01 3.146712775e+01 4.172338067e+01 1.72 8.236800209e+00 2.759550884e+01 3.692216828e+01 1.74 6.644667178e+00 2.414101389e+01 3.264027581e+01 1.76 5.232392331e+00 2.105174936e+01 2.881342435e+01 1.78 3.977295684e+00 1.828089996e+01 2.538497188e+01 1.80 2.859848862e+00 1.579008078e+01 2.230415459e+01 1.82 1.866291178e+00 1.355027211e+01 1.952712516e+01 1.84 9.854745979e-01 1.153516745e+01 1.701809578e+01 1.86 2.081539619e-01 9.720487448e+00 1.474792336e+01 1.88 -4.738419611e-01 8.085260991e+00 1.269507274e+01 1.90 -1.070068442e+00 6.611835259e+00 1.084424030e+01 1.92 -1.590520462e+00 5.285755425e+00 9.180531193e+00 1.94 -2.044318381e+00 4.094853458e+00 7.683292570e+00 1.96 -2.439553948e+00 3.028679931e+00 6.333684486e+00 1.98 -2.783043870e+00 2.076574089e+00 5.117713215e+00 2.00 -3.082323891e+00 1.228108074e+00 4.022970449e+00 2.02 -3.336423017e+00 4.742286611e-01 3.038096901e+00 2.04 -3.542196388e+00 -1.946524410e-01 2.152359905e+00 2.06 -3.711303385e+00 -7.864287108e-01 1.355803094e+00 2.08 -3.849686091e+00 -1.307463483e+00 6.399397692e-01 2.10 -3.961100459e+00 -1.764044666e+00 -1.926527570e-03 2.12 -4.049078608e+00 -2.163290821e+00 -5.765462523e-01 2.14 -4.117193607e+00 -2.512020829e+00 -1.090918954e+00 2.16 -4.169007029e+00 -2.816207361e+00 -1.551059984e+00 2.18 -4.207557347e+00 -3.082966546e+00 -1.961703894e+00 2.20 -4.234706841e+00 -3.315585344e+00 -2.327498498e+00 2.22 -4.250862156e+00 -3.509696749e+00 -2.652826252e+00 2.24 -4.255452575e+00 -3.668469178e+00 -2.938675680e+00 2.26 -4.249074880e+00 -3.801333336e+00 -3.183865746e+00 2.28 -4.234572115e+00 -3.911874553e+00 -3.391311402e+00 2.30 -4.213956471e+00 -4.003208803e+00 -3.568637781e+00 2.32 -4.188253406e+00 -4.078279577e+00 -3.719407587e+00 2.34 -4.158435352e+00 -4.139984096e+00 -3.846422680e+00 2.36 -4.125321789e+00 -4.191065052e+00 -3.952218797e+00 2.38 -4.089596069e+00 -4.233678017e+00 -4.039126688e+00 2.40 -4.051816026e+00 -4.268895096e+00 -4.109324592e+00 2.42 -4.012448477e+00 -4.296560216e+00 -4.164921384e+00 2.44 -3.971921749e+00 -4.315724925e+00 -4.208019503e+00 2.46 -3.930693896e+00 -4.325770603e+00 -4.240713379e+00 2.48 -3.889313017e+00 -4.328081496e+00 -4.264986125e+00 2.50 -3.848417931e+00 -4.324486127e+00 -4.282504169e+00 2.52 -3.808600919e+00 -4.315621754e+00 -4.294319803e+00 2.54 -3.770092115e+00 -4.301911221e+00 -4.300529308e+00 2.56 -3.732519536e+00 -4.283694482e+00 -4.300282447e+00 2.58 -3.695484521e+00 -4.261348460e+00 -4.293564700e+00 2.60 -3.658849397e+00 -4.235372702e+00 -4.281779668e+00 2.62 -3.622457013e+00 -4.206332230e+00 -4.266075819e+00 2.64 -3.586104058e+00 -4.174746921e+00 -4.246948270e+00 2.66 -3.549545343e+00 -4.140921241e+00 -4.224855255e+00 2.68 -3.512505126e+00 -4.104937752e+00 -4.200184041e+00 2.70 -3.474696481e+00 -4.067030742e+00 -4.173255650e+00 2.72 -3.435850937e+00 -4.027544386e+00 -4.144331294e+00 2.74 -3.395757447e+00 -3.986814137e+00 -4.113612547e+00 2.76 -3.354303484e+00 -3.945136464e+00 -4.081248294e+00 2.78 -3.311497200e+00 -3.902760731e+00 -4.047343944e+00 2.80 -3.267422720e+00 -3.859881760e+00 -4.011976404e+00 2.82 -3.222128524e+00 -3.816633334e+00 -3.975214742e+00 2.84 -3.175591499e+00 -3.773086807e+00 -3.937144798e+00 2.86 -3.127985212e+00 -3.729245771e+00 -3.897891607e+00 2.88 -3.079752414e+00 -3.685044579e+00 -3.857626629e+00 2.90 -3.031403903e+00 -3.640360954e+00 -3.816543805e+00 2.92 -2.983301384e+00 -3.595029047e+00 -3.774786358e+00 2.94 -2.935382783e+00 -3.548859503e+00 -3.732320280e+00 2.96 -2.887180266e+00 -3.501671504e+00 -3.688934984e+00 2.98 -2.838435583e+00 -3.453337804e+00 -3.644565173e+00 3.00 -2.789039017e+00 -3.403840182e+00 -3.599272512e+00 3.02 -2.738880508e+00 -3.353324257e+00 -3.553142907e+00 3.04 -2.687857142e+00 -3.302132244e+00 -3.506266211e+00 3.06 -2.635874888e+00 -3.250775917e+00 -3.458734118e+00 3.08 -2.582851121e+00 -3.199805525e+00 -3.410641475e+00 3.10 -2.528716494e+00 -3.149552696e+00 -3.362086955e+00 3.12 -2.473417127e+00 -3.099847091e+00 -3.313173384e+00 3.14 -2.416916584e+00 -3.050152937e+00 -3.264007562e+00 3.16 -2.359197667e+00 -3.000316981e+00 -3.214698998e+00 3.18 -2.300264195e+00 -2.950383203e+00 -3.165358264e+00 3.20 -2.240142413e+00 -2.900363082e+00 -3.116093839e+00 3.22 -2.178882307e+00 -2.850232857e+00 -3.067008241e+00 3.24 -2.116558234e+00 -2.799953886e+00 -3.018192698e+00 3.26 -2.053269875e+00 -2.749471893e+00 -2.969720606e+00 3.28 -1.989141531e+00 -2.698713750e+00 -2.921639864e+00 3.30 -1.924322262e+00 -2.647601615e+00 -2.873963628e+00 3.32 -1.858983970e+00 -2.596066449e+00 -2.826660525e+00 3.34 -1.793319858e+00 -2.544050842e+00 -2.779643845e+00 3.36 -1.727540950e+00 -2.491510288e+00 -2.732779348e+00 3.38 -1.661873004e+00 -2.438414550e+00 -2.685916094e+00 3.40 -1.596550777e+00 -2.384748482e+00 -2.638899841e+00 3.42 -1.531812459e+00 -2.330512695e+00 -2.591582510e+00 3.44 -1.467891113e+00 -2.275723748e+00 -2.543835643e+00 3.46 -1.405005590e+00 -2.220414208e+00 -2.495565449e+00 3.48 -1.343353004e+00 -2.164632002e+00 -2.446728896e+00 3.50 -1.283101290e+00 -2.108440038e+00 -2.397345014e+00 3.52 -1.224382962e+00 -2.051914678e+00 -2.347495713e+00 3.54 -1.167290800e+00 -1.995144823e+00 -2.297305539e+00 3.56 -1.111886820e+00 -1.938229875e+00 -2.246892588e+00 3.58 -1.058212942e+00 -1.881277596e+00 -2.196290850e+00 3.60 -1.006289470e+00 -1.824400778e+00 -2.145378110e+00 3.62 -9.561210708e-01 -1.767714555e+00 -2.093920297e+00 3.64 -9.076884623e-01 -1.711333017e+00 -2.041823406e+00 3.66 -8.609713199e-01 -1.655367602e+00 -1.989117361e+00 3.68 -8.159450792e-01 -1.599923602e+00 -1.935858301e+00 3.70 -7.725928267e-01 -1.545101497e+00 -1.882120539e+00 3.72 -7.308996751e-01 -1.491000092e+00 -1.827995303e+00 3.74 -6.908637365e-01 -1.437715515e+00 -1.773588123e+00 3.76 -6.525200111e-01 -1.385339697e+00 -1.719018562e+00 3.78 -6.160093803e-01 -1.333958587e+00 -1.664417578e+00 3.80 -5.813675468e-01 -1.283649391e+00 -1.609924691e+00 3.82 -5.485781556e-01 -1.234479209e+00 -1.555685052e+00 3.84 -5.172641342e-01 -1.186501854e+00 -1.501844504e+00 3.86 -4.871863832e-01 -1.139757966e+00 -1.448543789e+00 3.88 -4.581333855e-01 -1.094271729e+00 -1.395913680e+00 3.90 -4.300822918e-01 -1.050051410e+00 -1.344070536e+00 3.92 -4.033431834e-01 -1.007091448e+00 -1.293111060e+00 3.94 -3.781262896e-01 -9.653774384e-01 -1.243108502e+00 3.96 -3.542195627e-01 -9.248808364e-01 -1.194112027e+00 3.98 -3.315715840e-01 -8.855762224e-01 -1.146153174e+00 4.00 -3.101915007e-01 -8.474360676e-01 -1.099253924e+00 4.02 -2.905648518e-01 -8.104342637e-01 -1.053423209e+00 4.04 -2.727785859e-01 -7.745343977e-01 -1.008663734e+00 4.06 -2.568700282e-01 -7.397013386e-01 -9.649616136e-01 4.08 -2.428342874e-01 -7.059081978e-01 -9.223026737e-01 4.10 -2.301518047e-01 -6.731615330e-01 -8.806715644e-01 4.12 -2.183095399e-01 -6.415288610e-01 -8.400559504e-01 4.14 -2.070907824e-01 -6.109864672e-01 -8.004511174e-01 4.16 -1.965438171e-01 -5.814897670e-01 -7.618543315e-01 4.18 -1.865858236e-01 -5.528483275e-01 -7.242751716e-01 4.20 -1.771366801e-01 -5.247414306e-01 -6.877439400e-01 4.22 -1.681136258e-01 -4.970462426e-01 -6.523873143e-01 4.24 -1.594101542e-01 -4.697935488e-01 -6.182397239e-01 4.26 -1.508747036e-01 -4.429605367e-01 -5.853773479e-01 4.28 -1.423736793e-01 -4.167300752e-01 -5.536395888e-01 4.30 -1.337606657e-01 -3.914322325e-01 -5.227239069e-01 4.32 -1.248732361e-01 -3.670300714e-01 -4.925405317e-01 4.34 -1.155688330e-01 -3.433943783e-01 -4.630830357e-01 4.36 -1.057622105e-01 -3.205553004e-01 -4.344364242e-01 4.38 -9.546277235e-02 -2.985671883e-01 -4.066279858e-01 4.40 -8.478450802e-02 -2.776082236e-01 -3.796142035e-01 4.42 -7.372917913e-02 -2.579321659e-01 -3.533486654e-01 4.44 -6.266528470e-02 -2.394766102e-01 -3.283345734e-01 4.46 -5.217828507e-02 -2.224313751e-01 -3.050417873e-01 4.48 -4.287900876e-02 -2.065696638e-01 -2.836578459e-01 4.50 -3.525759778e-02 -1.913948116e-01 -2.642928599e-01 4.52 -2.952342999e-02 -1.767603493e-01 -2.461660877e-01 4.54 -2.547872399e-02 -1.627080783e-01 -2.286263469e-01 4.56 -2.252002981e-02 -1.491930007e-01 -2.116926725e-01 4.58 -1.997604929e-02 -1.362949836e-01 -1.953618131e-01 4.60 -1.764212205e-02 -1.241159358e-01 -1.796695470e-01 4.62 -1.550545625e-02 -1.128431199e-01 -1.647275585e-01 4.64 -1.355624588e-02 -1.026098603e-01 -1.507137778e-01 4.66 -1.178513811e-02 -9.345116146e-02 -1.378773000e-01 4.68 -1.018283291e-02 -8.533363044e-02 -1.263172575e-01 4.70 -8.740049863e-03 -7.817705343e-02 -1.160115600e-01 4.72 -7.447547027e-03 -7.186985240e-02 -1.068565216e-01 4.74 -6.296136404e-03 -6.628032272e-02 -9.869537433e-02 4.76 -5.276697708e-03 -6.126524449e-02 -9.133923968e-02 4.78 -4.380191820e-03 -5.665992744e-02 -8.458348117e-02 4.80 -3.597674977e-03 -5.230005848e-02 -7.819610201e-02 4.82 -2.920314539e-03 -4.804809793e-02 -7.192558234e-02 4.84 -2.339406935e-03 -4.377937476e-02 -6.559516801e-02 4.86 -1.846398249e-03 -3.939322330e-02 -5.906259135e-02 4.88 -1.432907741e-03 -3.482547402e-02 -5.223814710e-02 4.90 -1.090754493e-03 -3.006143947e-02 -4.510515669e-02 4.92 -8.119872943e-04 -2.514721028e-02 -3.773738889e-02 4.94 -5.889177838e-04 -2.019561793e-02 -3.030808665e-02 4.96 -4.141568380e-04 -1.538241544e-02 -2.308408403e-02 4.98 -2.806541413e-04 -1.092892816e-02 -1.639958223e-02 5.00 -1.817408527e-04 -7.069953309e-03 -1.060793050e-02 5.02 -1.111752634e-04 -4.009204516e-03 -6.014950309e-03 5.04 -6.319133033e-05 -1.867600099e-03 -2.801716054e-03 5.06 -3.254996364e-05 -6.324786210e-04 -9.487715560e-04 5.08 -1.459294799e-05 -1.237946957e-04 -1.856957499e-04 5.10 -5.299376107e-06 -1.682421815e-05 -2.523636049e-05 5.12 -1.344479477e-06 -4.090257359e-06 -6.135387442e-06 5.14 -1.607444725e-07 -4.883553549e-07 -7.325330520e-07 5.16 -1.207085135e-09 -3.662281847e-09 -5.493422766e-09 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00